2-methyl-4-[1-[[1-methyl-5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid

C24H21F6N3O3 — CID 123268812

IUPAC2-methyl-4-[1-[[1-methyl-5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1cc(C(C)NC(=O)c2c(Cc3ccc(C(F)(F)F)cc3)nn(C)c2C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C24H21F6N3O3/c1-12-10-15(6-9-17(12)22(35)36)13(2)31-21(34)19-18(32-33(3)20(19)24(28,29)30)11-14-4-7-16(8-5-14)23(25,26)27/h4-10,13H,11H2,1-3H3,(H,31,34)(H,35,36)
InChIKeyUBDKWZWCFJJYEH-UHFFFAOYSA-N
MW513.44 g/mol
LogP5.55
Rot. Bonds6

About 2-methyl-4-[1-[[1-methyl-5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid

2-methyl-4-[1-[[1-methyl-5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 123268812) has the molecular formula C24H21F6N3O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is 2-methyl-4-[1-[[1-methyl-5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[1-[[1-methyl-5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID123268812
Molecular FormulaC24H21F6N3O3
Molecular Weight513.44 g/mol
Exact Mass513.15
IUPAC Name2-methyl-4-[1-[[1-methyl-5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1cc(C(C)NC(=O)c2c(Cc3ccc(C(F)(F)F)cc3)nn(C)c2C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C24H21F6N3O3/c1-12-10-15(6-9-17(12)22(35)36)13(2)31-21(34)19-18(32-33(3)20(19)24(28,29)30)11-14-4-7-16(8-5-14)23(25,26)27/h4-10,13H,11H2,1-3H3,(H,31,34)(H,35,36)
InChIKeyUBDKWZWCFJJYEH-UHFFFAOYSA-N
XLogP5.55
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-[[1-methyl-5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 2-methyl-4-[1-[[1-methyl-5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid (CID 123268812) is 2-methyl-4-[1-[[1-methyl-5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[1-[[1-methyl-5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[1-[[1-methyl-5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid is Cc1cc(C(C)NC(=O)c2c(Cc3ccc(C(F)(F)F)cc3)nn(C)c2C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[1-[[1-methyl-5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is UBDKWZWCFJJYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N3O3/c1-12-10-15(6-9-17(12)22(35)36)13(2)31-21(34)19-18(32-33(3)20(19)24(28,29)30)11-14-4-7-16(8-5-14)23(25,26)27/h4-10,13H,11H2,1-3H3,(H,31,34)(H,35,36).
What are the key properties of 2-methyl-4-[1-[[1-methyl-5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
2-methyl-4-[1-[[1-methyl-5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 513.44 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-[[1-methyl-5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 123268812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).